ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate

C11H11N3O2 — CID 5354190

IUPACethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10(8-12)14-13-9-6-4-3-5-7-9/h3-7,13H,2H2,1H3/b14-10+
InChIKeyNVOMLTILICGMJT-GXDHUFHOSA-N
MW217.23 g/mol
LogP1.54
Rot. Bonds4

About ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate

ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate (PubChem CID 5354190) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate
PubChem CID5354190
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate
SMILESCCOC(=O)/C(C#N)=N/Nc1ccccc1
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)10(8-12)14-13-9-6-4-3-5-7-9/h3-7,13H,2H2,1H3/b14-10+
InChIKeyNVOMLTILICGMJT-GXDHUFHOSA-N
XLogP1.54
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate (CID 5354190) is ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate is CCOC(=O)/C(C#N)=N/Nc1ccccc1.
What is the InChIKey of ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate?
The InChIKey is NVOMLTILICGMJT-GXDHUFHOSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)10(8-12)14-13-9-6-4-3-5-7-9/h3-7,13H,2H2,1H3/b14-10+.
What are the key properties of ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate?
ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate has a molecular weight of 217.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(phenylhydrazinylidene)acetate is sourced from PubChem (CID 5354190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).